(4aR,7aS)-1-ethyl-4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 435236
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(=O)[nH]c(cc3)C(C)C)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-19-7-8-20(15-10-25(23,24)9-14(15)19)17(22)12-5-6-13(11(2)3)18-16(12)21/h5-6,11,14-15H,4,7-10H2,1-3H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: XMOWTDUAPCGGNG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-ethyl-4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-ethyl-4-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 3-{[(4aS*,7aR*)-4-ethyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-6-isopropylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8670083
• LogD (pH = 7.4): -0.6851874
• Log P: -0.6820991
• Molar Refractivity: 96.2908 cm^3
• Polarizability: 37.54363 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.23
• LOG S: -2.99
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 3